[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate

C23H27NO4S — CID 8733306

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1ccccc1SC[C@H]1CCCO1
InChIInChI=1S/C23H27NO4S/c1-16(2)18-9-3-5-11-20(18)24-22(25)14-28-23(26)19-10-4-6-12-21(19)29-15-17-8-7-13-27-17/h3-6,9-12,16-17H,7-8,13-15H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyMCUQJAOULHISPA-QGZVFWFLSA-N
MW413.54 g/mol
LogP4.88
Rot. Bonds8

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate (PubChem CID 8733306) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
PubChem CID8733306
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1ccccc1SC[C@H]1CCCO1
InChIInChI=1S/C23H27NO4S/c1-16(2)18-9-3-5-11-20(18)24-22(25)14-28-23(26)19-10-4-6-12-21(19)29-15-17-8-7-13-27-17/h3-6,9-12,16-17H,7-8,13-15H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyMCUQJAOULHISPA-QGZVFWFLSA-N
XLogP4.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733265
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733260
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733197
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403602
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733542
[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403738
[2-(3-chloroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733127
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55425589
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733749
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733768
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403758
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405386

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate (CID 8733306) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate is CC(C)c1ccccc1NC(=O)COC(=O)c1ccccc1SC[C@H]1CCCO1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
The InChIKey is MCUQJAOULHISPA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-16(2)18-9-3-5-11-20(18)24-22(25)14-28-23(26)19-10-4-6-12-21(19)29-15-17-8-7-13-27-17/h3-6,9-12,16-17H,7-8,13-15H2,1-2H3,(H,24,25)/t17-/m1/s1.
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate has a molecular weight of 413.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 8733306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).